4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide

C25H22Cl2N6O5S — CID 166753937

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide
SMILESC=CC(=O)Nc1cccc(S(=O)(=O)N2CCC/C(=N\C(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1
InChIInChI=1S/C25H22Cl2N6O5S/c1-2-21(34)29-15-6-3-8-17(12-15)39(37,38)33-11-5-7-16(14-33)30-25(36)23-20(13-28-32-23)31-24(35)22-18(26)9-4-10-19(22)27/h2-4,6,8-10,12-13H,1,5,7,11,14H2,(H,28,32)(H,29,34)(H,31,35)/b30-16+
InChIKeyDZZVTEWKBAYKHQ-OKCVXOCRSA-N
MW589.46 g/mol
LogP4.16
Rot. Bonds7

About 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide

4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide (PubChem CID 166753937) has the molecular formula C25H22Cl2N6O5S and a molecular weight of 589.46 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide
PubChem CID166753937
Molecular FormulaC25H22Cl2N6O5S
Molecular Weight589.46 g/mol
Exact Mass588.07
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide
SMILESC=CC(=O)Nc1cccc(S(=O)(=O)N2CCC/C(=N\C(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1
InChIInChI=1S/C25H22Cl2N6O5S/c1-2-21(34)29-15-6-3-8-17(12-15)39(37,38)33-11-5-7-16(14-33)30-25(36)23-20(13-28-32-23)31-24(35)22-18(26)9-4-10-19(22)27/h2-4,6,8-10,12-13H,1,5,7,11,14H2,(H,28,32)(H,29,34)(H,31,35)/b30-16+
InChIKeyDZZVTEWKBAYKHQ-OKCVXOCRSA-N
XLogP4.16
TPSA153.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.46
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155561117
N-[(3R)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155548645
4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155518463
4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 147771248
4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155552243
4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 150513347
4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 159780918
4-[(2,6-dichlorobenzoyl)amino]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 59862699
N-[3-(4-phenylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
CID 52938168
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
2,3-dichloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 42991910
N-(1-cyclohexylsulfonylpiperidin-4-yl)-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 59862752

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide (CID 166753937) is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide is C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC/C(=N\C(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide?
The InChIKey is DZZVTEWKBAYKHQ-OKCVXOCRSA-N. The full InChI is InChI=1S/C25H22Cl2N6O5S/c1-2-21(34)29-15-6-3-8-17(12-15)39(37,38)33-11-5-7-16(14-33)30-25(36)23-20(13-28-32-23)31-24(35)22-18(26)9-4-10-19(22)27/h2-4,6,8-10,12-13H,1,5,7,11,14H2,(H,28,32)(H,29,34)(H,31,35)/b30-16+.
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide?
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide has a molecular weight of 589.46 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166753937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).